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MMsINC code: MMs03194005

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(NC(C(=O)NCC=C)=C1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-2-13-19-18(22)16(14-9-5-3-6-10-14)20-17(21)15-11-7-4-8-12-15/h2,4,7-8,11-12H,1,3,5-6,9-10,13H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5985 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.23911	SlogP: 2.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0825745	Sterimol/B1: 2.097	Sterimol/B2: 2.35577	Sterimol/B3: 5.03553
Sterimol/B4: 10.668	Sterimol/L: 14.6996

Surface and Volume Properties
Accessible surface: 573.042	Positive charged surface: 357.813	Negative charged surface: 215.229	Volume: 305.5
Hydrophobic surface: 456.342	Hydrophilic surface: 116.7

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.